1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

C21H37N5OS — CID 111783897

IUPAC1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN1CCC(CCN/C(=N/C)NCC(c2cccs2)N2CCOCC2)CC1
InChIInChI=1S/C21H37N5OS/c1-3-25-10-7-18(8-11-25)6-9-23-21(22-2)24-17-19(20-5-4-16-28-20)26-12-14-27-15-13-26/h4-5,16,18-19H,3,6-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyFSMDNVDLUNPZHR-UHFFFAOYSA-N
MW407.63 g/mol
LogP2.41
Rot. Bonds8

About 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine

1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111783897) has the molecular formula C21H37N5OS and a molecular weight of 407.63 g/mol. Its IUPAC name is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111783897
Molecular FormulaC21H37N5OS
Molecular Weight407.63 g/mol
Exact Mass407.27
IUPAC Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN1CCC(CCN/C(=N/C)NCC(c2cccs2)N2CCOCC2)CC1
InChIInChI=1S/C21H37N5OS/c1-3-25-10-7-18(8-11-25)6-9-23-21(22-2)24-17-19(20-5-4-16-28-20)26-12-14-27-15-13-26/h4-5,16,18-19H,3,6-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyFSMDNVDLUNPZHR-UHFFFAOYSA-N
XLogP2.41
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284148
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778587
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111284028
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284698
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111029089
1-(2-butoxyethyl)-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284104
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283725
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284185
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111283703
1-tert-butyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110966180
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-pyrazol-1-ylethyl)guanidine
CID 111283875

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine (CID 111783897) is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is CCN1CCC(CCN/C(=N/C)NCC(c2cccs2)N2CCOCC2)CC1.
What is the InChIKey of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is FSMDNVDLUNPZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5OS/c1-3-25-10-7-18(8-11-25)6-9-23-21(22-2)24-17-19(20-5-4-16-28-20)26-12-14-27-15-13-26/h4-5,16,18-19H,3,6-15,17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine?
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 407.63 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111783897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).